Sc2(TiSn)3
Alexandria ALEXAlex-ID: agm009852239 · Space group: Amm2 (#38)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3_1761_spg38
Sc3Ti2Sn3 Ti2Sn Sc3Ti3Sn5
2024-04-01 07:24:58
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009852239).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm009852239
data_agm009852239
_cell_length_a 8.26476
_cell_length_b 8.26476
_cell_length_c 5.60754
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.61584
_cell_volume 329.63633
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc1 Sc 0.76782 0.76782 0.00000 1.00000
Sc2 Sc 0.24006 0.99984 0.00000 1.00000
Sc3 Sc 0.99984 0.24006 0.00000 1.00000
Sc4 Sc 0.22943 0.22943 0.50000 1.00000
Ti1 Ti 0.75346 0.99883 0.50000 1.00000
Ti2 Ti 0.99883 0.75346 0.50000 1.00000
Ti3 Ti 0.66746 0.33496 0.74853 1.00000
Ti4 Ti 0.33496 0.66746 0.74853 1.00000
Ti5 Ti 0.33496 0.66746 0.25147 1.00000
Ti6 Ti 0.66746 0.33496 0.25147 1.00000
Sn1 Sn 0.40124 0.40124 0.00000 1.00000
Sn2 Sn 0.60217 0.00084 0.00000 1.00000
Sn3 Sn 0.00084 0.60217 0.00000 1.00000
Sn4 Sn 0.60986 0.60986 0.50000 1.00000
Sn5 Sn 0.39465 0.99694 0.50000 1.00000
Sn6 Sn 0.99694 0.39465 0.50000 1.00000
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